ChemSpider 2D Image | 2-Methoxy-N-[1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]benzamide | C22H26N4O2

2-Methoxy-N-[1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]benzamide

  • Molecular FormulaC22H26N4O2
  • Average mass378.467 Da
  • Monoisotopic mass378.205566 Da
  • ChemSpider ID1242961

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methoxy-N-[1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-[1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]benzamide [ACD/IUPAC Name]
2-Méthoxy-N-[1-méthyl-2-(1-pipéridinylméthyl)-1H-benzimidazol-5-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methoxy-N-[1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]- [ACD/Index Name]
(2-methoxyphenyl)-N-[1-methyl-2-(piperidylmethyl)benzimidazol-5-yl]carboxamide
2-Methoxy-N-(1-methyl-2-piperidin-1-ylmethyl-1H-benzoimidazol-5-yl)-benzamide
2-methoxy-N-[1-methyl-2-(piperidin-1-ylmethyl)-1H-benzimidazol-5-yl]benzamide
2-methoxy-N-[1-methyl-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]benzamide
727661-76-9 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3715/0157386 [DBID]
NCGC00102269-01 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 522.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.9±27.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 109.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 1.20
    ACD/KOC (pH 5.5): 9.51
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 57.99
    ACD/KOC (pH 7.4): 461.24
    Polar Surface Area: 59 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 305.6±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-014  (Modified Grain method)
    Subcooled liquid VP: 3.33E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.98
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.54 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.396E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -14.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7042
   Biowin2 (Non-Linear Model)     :   0.5869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9957  (months      )
   Biowin4 (Primary Survey Model) :   3.2962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0755
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0632
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.44E-009 Pa (3.33E-011 mm Hg)
  Log Koa (Koawin est  ): 17.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  676 
       Octanol/air (Koa) model:  2.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.1846 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.032E+004
      Log Koc:  4.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.862 (BCF = 72.86)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.924E+013  hours   (8.017E+011 days)
    Half-Life from Model Lake : 2.099E+014  hours   (8.746E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42e-005       1.09         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.537           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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